HMDB0061577 RDKit 3D PS(DiMe(13,5)/MonoMe(13,5)) 159160 0 0 0 0 0 0 0 0999 V2000 16.5807 2.1653 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7701 1.3044 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7323 0.0940 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7870 0.5769 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7624 -0.5186 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5400 -1.3562 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2981 -2.4184 2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0797 -2.9713 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4260 -4.1463 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6332 -2.2341 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3900 -2.3984 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1640 -1.8783 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2712 -0.4287 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0509 0.0994 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8048 -0.0525 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 0.5628 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 0.4891 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -0.9184 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -0.8900 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -0.1480 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -0.6240 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 0.3287 2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 0.3514 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -0.5914 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 1.4497 1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.7015 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 2.1732 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 2.4904 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 1.6638 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 0.4283 -1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 2.1056 -2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 1.8709 -2.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 2.4416 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 1.9056 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1421 0.4224 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5272 0.2199 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5565 0.9636 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7062 0.6006 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1152 -0.8347 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4603 -1.0391 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0298 -2.3976 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3271 -2.5576 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3938 -1.6014 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3449 -1.8336 2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1495 -0.7957 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3033 -0.6993 3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6012 -1.1020 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2703 -0.5545 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7536 -0.7584 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6775 -0.0601 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6837 0.1650 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2344 1.5325 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5754 -0.3334 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8070 0.4014 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 2.6469 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 2.0228 -1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 2.9087 -3.0279 P 0 0 0 0 0 5 0 0 0 0 0 0 2.8480 3.9373 -2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 3.7513 -3.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 1.8971 -4.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.5761 -4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -0.3437 -5.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 0.0472 -6.4239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -1.7163 -4.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -2.2383 -3.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 -2.4786 -5.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5234 -1.3016 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1215 2.6189 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7769 1.5797 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9018 2.9485 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7387 1.8431 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6021 0.9053 -2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7573 -0.4166 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6101 -0.5185 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7796 1.0892 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0305 1.3488 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6958 -1.1274 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7550 -0.0127 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9644 -2.7237 3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1839 -4.9153 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0952 -4.5683 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